EcoDrugPlus


Synonyms	BMS-833923 DIMESYLATE MONOHYDRATE Bms-833923 XL-139 XL139
Status
Molecule Category	Free-form
UNII	41J7ZJ239R

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SubStructure

Threshold (%) >= 70


InChI Key	KLRRGBHZCJLIEL-UHFFFAOYSA-N
Smiles	CNCc1ccc(C)c(NC(=O)c2ccc(Nc3nc(-c4ccccc4)c4ccccc4n3)cc2)c1
InChI	InChI=1S/C30H27N5O/c1-20-12-13-21(19-31-2)18-27(20)33-29(36)23-14-16-24(17-15-23)32-30-34-26-11-7-6-10-25(26)28(35-30)22-8-4-3-5-9-22/h3-18,31H,19H2,1-2H3,(H,33,36)(H,32,34,35)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C30H27N5O
Molecular Weight	473.58
AlogP	6.32
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	7.0
Polar Surface Area	78.94
Molecular species	BASE
Aromatic Rings	5.0
Heavy Atoms	36.0

Mechanism of Action	Action	Reference
Smoothened homolog antagonist	ANTAGONIST	PubMed

Target Conservation


Protein: Smoothened homolog Description: Smoothened homolog Organism : Homo sapiens Q99835 ENSG00000128602

Cross References

Resources	Reference
ChEMBL	CHEMBL3545403
FDA SRS	41J7ZJ239R
Guide to Pharmacology	8202
SureChEMBL	SCHEMBL4138073
ZINC	ZINC000096170449

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

BMS-833923

Structure

Physicochemical Descriptors

Pharmacology

Target Conservation

Related Entries

Cross References